5-(6-Fluoro-1H-benzo[d][1,2,3]triazol-5-yl)-3-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA3715630

Chembl Id: CHEMBL3715630

PubChem CID: 70925759

Max Phase: Preclinical

Molecular Formula: C17H10FN7O

Molecular Weight: 347.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2cc3nn[nH]c3cc2F)[nH]c2c(-c3ccccn3)cnn12

Standard InChI:  InChI=1S/C17H10FN7O/c18-11-6-15-14(22-24-23-15)5-9(11)13-7-16(26)25-17(21-13)10(8-20-25)12-3-1-2-4-19-12/h1-8,21H,(H,22,23,24)

Standard InChI Key:  FVBXGRWPKWRAMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3715630

   5-(6-fluoro-2H-benzotriazol-5-yl)-3-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 347.31

Molecular Weight (Monoisotopic): 347.0931

AlogP: 2.16

#Rotatable Bonds: 2

Polar Surface Area: 104.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.31

CX Basic pKa: 3.20

CX LogP: 1.69

CX LogD: 1.64

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.78

References

1.  (2012)  Heterocyclic compounds for the inhibition of pask, 

2.  (2012)  Heterocyclic compounds for the inhibition of pask, 

Source

Source(1):

• Patent Bioactivity Data